IMPPAT Phytochemical information: 
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
Summary

SMILES: CC1(C)CC21CC/C=C\CC/C=C/C2
InChI: InChI=1S/C14H22/c1-13(2)12-14(13)10-8-6-4-3-5-7-9-11-14/h4,6-7,9H,3,5,8,10-12H2,1-2H3/b6-4-,9-7+
InChIKey: UYLSRFKRRXFOOH-UNQQQNFISA-N
DeepSMILES: CCC)CC3CC/C=C\CC/C=C/C%10
Scaffold Graph/Node/Bond level: C1=CCCC2(CC=CCC1)CC2
Scaffold Graph/Node level: C1CCCCC2(CCCC1)CC2
Scaffold Graph level: C1CCCCC2(CCCC1)CC2
Functional groups: C/C=C\C; C/C=C/C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Hydrocarbons
ClassyFire Class: Polycyclic hydrocarbons
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Humulane sesquiterpenoids
Synonymous chemical names:
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
External chemical identifiers:
CID:CID_5367333
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 190.33
Log P RDKit 4.48
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.71
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.49
11,11-Dimethyl-spiro[2,9]dodeca-3,7-dien
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.97
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No